3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 606229
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)CCC(C)C)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H34N2O5/c1-16(2)10-11-26-22(28)13-24(23(26)29,19-6-8-20(30-5)9-7-19)12-21(27)25-14-17(3)31-18(4)15-25/h6-9,16-18H,10-15H2,1-5H3/t17-,18+,24?
• InChIKey: WYZAJRLYKHBVCZ-QLCVBSLISA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2956417
• LogD (pH = 7.4): 2.295642
• Log P: 2.295642
• 摩尔折射率: 117.0281 cm^3
• 极化性: 45.895203 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.61
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5